8-(1-benzothiophen-2-ylmethyl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 562856
• 分子式: C23H24N4O2S
• 平均质量: 420.52726
• 单一同位素质量: 420.16199703
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc3c(c1)cccc3)CC2)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C23H24N4O2S/c1-25-22(29)27(15-17-5-4-10-24-14-17)21(28)23(25)8-11-26(12-9-23)16-19-13-18-6-2-3-7-20(18)30-19/h2-7,10,13-14H,8-9,11-12,15-16H2,1H3
• InChIKey: CDAQGSVOBXFXCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-benzothiophen-2-ylmethyl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-benzothiophen-2-ylmethyl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1-benzothien-2-ylmethyl)-1-methyl-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.83847344
• LogD (pH = 7.4): 0.7633998
• Log P: 2.491823
• 摩尔折射率: 116.5229 cm^3
• 极化性: 46.083286 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.94
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4